7-(4-fluorophenyl)-2-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 443213
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c12c([nH]c(n1)Cc1oc(cc1)C)CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)Cc1ccc(o1)C
• InChI: InChI=1S/C19H18FN3O2/c1-11-2-7-15(25-11)9-17-22-16-8-13(10-21-19(24)18(16)23-17)12-3-5-14(20)6-4-12/h2-7,13H,8-10H2,1H3,(H,21,24)(H,22,23)
• InChIKey: VHWCHXYPDMEDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-fluorophenyl)-2-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-fluorophenyl)-2-[(5-methylfuran-2-yl)methyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-fluorophenyl)-2-[(5-methyl-2-furyl)methyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.777632
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.408792
• LogD (pH = 7.4): 2.4204204
• Log P: 2.4221845
• 摩尔折射率: 92.0442 cm^3
• 极化性: 33.98333 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.42
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3